GENERAL INFO

Title: 000178687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 2 Cl 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1251.35309274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2087 0.9044 -0.0001 0.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0791 -87.3801 -97.1554 0.2736 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1251.35310362 Eh
Zero-point correction 0.062793 Eh
Thermal correction to Energy 0.073949 Eh
Thermal correction to Enthalpy 0.074893 Eh
Thermal correction to Gibbs Free Energy 0.023073 Eh
Sum of electronic and zero-point Energies -1251.290310 Eh
Sum of electronic and thermal Energies -1251.279154 Eh
Sum of electronic and thermal Enthalpies -1251.278210 Eh
Sum of electronic and thermal Free Energies -1251.330031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0719 0.9253 -0.0001 0.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2035 -88.1249 -97.1558 -3.0103 -0.0001 -0.0001

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